(2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate

C25H35NO6 — CID 123376451

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate
SMILESCC12CCC(OCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C25H35NO6/c1-24-11-9-16(31-14-23(30)32-26-21(28)7-8-22(26)29)13-15(24)3-4-17-18-5-6-20(27)25(18,2)12-10-19(17)24/h7-8,13,16-20,27-29H,3-6,9-12,14H2,1-2H3
InChIKeyXGMPBBJVXHQTJB-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.56
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate (PubChem CID 123376451) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate
PubChem CID123376451
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate
SMILESCC12CCC(OCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C25H35NO6/c1-24-11-9-16(31-14-23(30)32-26-21(28)7-8-22(26)29)13-15(24)3-4-17-18-5-6-20(27)25(18,2)12-10-19(17)24/h7-8,13,16-20,27-29H,3-6,9-12,14H2,1-2H3
InChIKeyXGMPBBJVXHQTJB-UHFFFAOYSA-N
XLogP3.56
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 91543319
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanedioate
CID 90737302
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54235459
(2,5-dihydroxypyrrol-1-yl) (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54235460
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] butanedioate
CID 57112337
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
CID 70552881
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(3R,5S,8S,9R,10R,14R,16S,17R)-16-acetyloxy-3-hydroxy-4,10,14-trimethyl-2,3,4,5,6,7,8,9,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 90733580
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 90818757
(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate
CID 90838070
(2,5-dihydroxypyrrol-1-yl) [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] carbonate
CID 90933971
(2,5-dihydroxypyrrol-1-yl) 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 91020062
(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 91069381

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate (CID 123376451) is (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate is CC12CCC(OCC(=O)On3c(O)ccc3O)C=C1CCC1C2CCC2(C)C(O)CCC12.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate?
The InChIKey is XGMPBBJVXHQTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-24-11-9-16(31-14-23(30)32-26-21(28)7-8-22(26)29)13-15(24)3-4-17-18-5-6-20(27)25(18,2)12-10-19(17)24/h7-8,13,16-20,27-29H,3-6,9-12,14H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate has a molecular weight of 445.56 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[(17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]acetate is sourced from PubChem (CID 123376451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).